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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.

This dataset contains data-intensive quantum chemical electronic structure calculations for 96,766 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Time Dependent Density Functional Theory (TDDFT) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The time-dependent density-functional theory (TDDFT) approach with the PBE0 exchange-correlation functional and ORCAs default integration grid was employed. For the excitation energy calculations, the lowest 50 excitation states were calculated.

AI dataset↗
DOE OSTI2025

CERF: IM3 Projected Western US Power Plant Locations

Overview The Capacity Expansion Regional Feasibility (CERF) model is an open-source geospatial python package that provides new power plant locations at a 1km resolution. The model ingests U.S. state or regional-scale electricity system capacity expansion plans, such as those produced by the Global Change Analysis Model (GCAM-USA), and identifies feasible, site-specific locations for individual new power plants (renewable and non-renewable). CERF combines high-resolution geospatial suitability analyses with an economic algorithm that selects individual plant siting locations based on grid interconnection costs and the locational marginal value of new generation. The model incorporates a wide range of dynamic constraints and opportunities, such as protected lands, population density, existing infrastructure, and water availability. This dataset provides CERF power plant siting results for IM3 Phase 2 simulations across eight different scenarios for the Western US through 2055. The scenarios include combinations of two Shared Socioeconomic Pathways (SSP3 and SSP5) with four high-resolution climate projections specific to the United States (see, https://tgw-data.msdlive.org/). These climate projections include "hotter" and "cooler" variants for two Representative Concentration Pathways (RCP4.5 and RCP8.5). The resulting eight simulations are: rcp45cooler_ssp3 rcp45cooler_ssp5 rcp45hotter_ssp3 rcp45hotter_ssp5 rcp85cooler_ssp3 rcp85cooler_ssp5 rcp85hotter_ssp3 rcp85hotter_ssp5 CERF siting results in this dataset correspond to capacity expansion plans in the GCAM-USA IM3 Phase 2 simulation data and are available for each of the above scenarios. Data Details Temporal Range: 2015-2055 in 5-year timesteps. Note that 2015 is the experiment base year and 2020 and beyond represent model simulation years. Spatial Range: Plant locations are provided for the eleven states in the Western US including Arizona, California, Colorado, Idaho, Montana, New Mexico, Nevada, Oregon, Utah, Washington, and Wyoming. Spatial Resolution: 1 km-squared, provided in x and y coordinates Geospatial Projection: Albers Equal Area Conic (ESRI:102003) File Type: csv The dataset contains subdirectories for each of the eight scenarios described in the overview. Each scenario folder contains two subfolders with the following information: 1. Power Plant Data This directory contains a single .csv file of power plant locations for both pre-existing (non-CERF sited plants in operation in 2015) and new (CERF-sited) power plants across the temporal range along with additional CERF model output parameters for CERF-sited plants. Plant with a siting year earlier than 2020 correspond to facilities that are operational leading into the first timestep CERF simulation. For a more detailed description of CERF model output parameters, see the CERF model documentation. Note that the cerf_plant_id parameter is unique within each scenario file but not across scenario files. Parameter Descriptions scenario - Name of scenario cerf_plant_id - Unique siting identifier cerf_sited - If True, indicates that plant was sited by CERF model. If False, indicates pre-existing facility region_name - Name of region (state) tech_id - Technology ID tech_name - Full generation technology name inclusive of cooling type (if applicable) and additional characteristics tech_simple - Simplified generation technology type unit_size_mw - Power plant unit size (MW) xcoord - X coordinate in the default CRS (meters) ycoord - Y coordinate in the default CRS (meters) index - Index position in the flattend 2D array buffer_in_km - Exclusion buffer around site (km) sited_year - Year of siting retirement_year - Year of retirement lmp_zone - Locational marginal price (LMP) zone ID locational_marginal_price_usd_per_mwh - Locational marginal price ($/MWh) generation_mwh_per_year - Generation output (MWh/yr) operating_cost_usd_per_year - Cost of plant operations ($/yr) net_operational_value - Net operational value based on LMP and and operating costs ($/yr) interconnection_cost - Cost of interconnection for transmission & gas pipeline (if applicable) net_locational_cost -- Difference of interconnection cost and operating value ($/yr) capacity_factor_fraction - Capacity factor (fraction) carbon_capture_rate_fraction - Carbon capture rate (fraction) fuel_co2_content_tons_per_btu - Fuel CO2 content (tons/Btu) fuel_price_usd_per_mmbtu - Fuel price ($/MMBtu) fuel_price_esc_rate_fraction - Fuel price escalation rate (fraction) heat_rate_btu_per_kWh - Heat rate (Btu/kWh) lifetime_yrs - Technology lifetime for annuity (years) operational_life_yrs - Operational lifetime for retirement (years) variable_om_usd_per_mwh - Variable operation and maintenance costs of yearly capacity use ($/MWh) variable_om_esc_rate_fraction - Variable operation and maintenance costs escalation rate (fraction) carbon_tax_usd_per_ton - Carbon tax ($/ton) carbon_tax_esc_rate_fraction - Carbon tax escalation rate (fraction) 2. Storage Data This directory contains information on new and pre-existing energy storage facilities operational in each timestep along with various storage operational parameters. The 2015 timestep provides pre-existing energy storage data and corresponds with facilities that are operational leading into the first model simulation timestep. Note that coordinates in the storage files correspond to the interconnection point on the grid (substation location), not individual energy storage locations. Energy storage is added in a cumulative process at each given interconnection point. That is, each individual file provides the total operational storage capacity interconnected to the specified substation for the given timestep, inclusive of previously installed storage at that location and new storage installed in that timestep at that location. Parameters scenario - Name of scenario timestep - Simulation timestep name - Unique storage identifier s_typ - Type of energy storage technology (battery or pumped storage hydro) s_node - Node ID of interconnecting substation xcoord - X coordinate in the default CRS (meters) ycoord - Y coordinate in the default CRS (meters) charge_rate - Maximum charge rate (power capacity) of storage system (MW) discharge_rate - Maximum discharge rate (power capacity) of storage system (MW) duration - Duration of storage system (hours) max_SoC - Allowed maximum state of charge (energy capacity) of storage system (MWh) min_SoC -Allowed minimum state of charge (energy capacity) of storage system (MWh) charge_eff - Efficiency of charge (fraction between 0 and 1) discharge_eff - Efficiency of discharge (fraction between 0 and 1) Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program.

CERF↗
DOE OSTI2019

Improving Representation of Deforestation Effects on Evapotranspiration in the E3SM Land Model

Abstract Evapotranspiration (ET) plays an important role in land‐atmosphere coupling of energy, water, and carbon cycles. Following deforestation, ET is typically observed to decrease substantially as a consequence of decreases in leaf area and roots and increases in runoff. Changes in ET (latent heat flux) revise the surface energy and water budgets, which further affects large‐scale atmospheric dynamics and feeds back positively or negatively to long‐term forest sustainability. In this study, we used observations from a recent synthesis of 29 pairs of adjacent intact and deforested FLUXNET sites to improve model parameterization of stomatal characteristics, photosynthesis, and soil water dynamics in version 1 of the Energy Exascale Earth System Model (E3SM) Land Model (ELMv1). We found that default ELMv1 predicts an increase in ET after deforestation, likely leading to incorrect estimates of the effects of deforestation on land‐atmosphere coupling. The calibrated model accurately represented the FLUXNET observed deforestation effects on ET. Importantly, the search for global optimal parameters converged at values consistent with recent observational syntheses, confirming the reliability of the calibrated physical parameters. Applying this improved model parameterization to the globe scale reduced the bias of annual ET simulation by up to ~600 mm/year. Analysis on the roles of parameters suggested that future model development to improve ET simulation should focus on stomatal resistance and soil water‐related parameterizations. Finally, our predicted differences in seasonal ET changes from deforestation are large enough to substantially affect land‐atmosphere coupling and should be considered in such studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

OPTIMAL TIME-SERIES SELECTION OF QUASARS

We present a novel method for the optimal selection of quasars using time-series observations in a single photometric bandpass. Utilizing the damped random walk model of Kelly et al., we parameterize the ensemble quasar structure function in Sloan Stripe 82 as a function of observed brightness. The ensemble model fit can then be evaluated rigorously for and calibrated with individual light curves with no parameter fitting. This yields a classification in two statistics-one describing the fit confidence and the other describing the probability of a false alarm-which can be tuned, a priori, to achieve high quasar detection fractions (99% completeness with default cuts), given an acceptable rate of false alarms. We establish the typical rate of false alarms due to known variable stars as {approx}<3% (high purity). Applying the classification, we increase the sample of potential quasars relative to those known in Stripe 82 by as much as 29%, and by nearly a factor of two in the redshift range 2.5 < z < 3, where selection by color is extremely inefficient. This represents 1875 new quasars in a 290 deg{sup 2} field. The observed rates of both quasars and stars agree well with the model predictions, with >99% of quasars exhibiting the expected variability profile. We discuss the utility of the method at high redshift and in the regime of noisy and sparse data. Our time-series selection complements well-independent selection based on quasar colors and has strong potential for identifying high-redshift quasars for Baryon Acoustic Oscillations and other cosmology studies in the LSST era.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Assessment of Potential Dose and Environmental Impacts from Proposed Testing at the INL Radiological Response Training Range

This assessment uses screening-level models to calculate potential environmental impacts from proposed tests at the Idaho National Laboratory (INL) Radiological Response Training Range (RRTR) site. Proposed tests could be conducted using 11 different radioactive material types that include K2O, LaBr3, KBr, Cu, Zr, F, Ga, Ga2O3, NaNO2, Ga-68, and Tc-99m. The tests could potentially release radioactive material to the atmosphere and radionuclides and other contaminants to the soil, which could leach into the unsaturated zone and migrate to the aquifer. Atmospheric transport of radionuclides to potential human receptors and time-integrated air concentrations were calculated with a Gaussian plume model and three years of hourly meteorological data. Potential surface-soil impacts were calculated with the computer program mixing-cell model (MCM). Groundwater impacts were calculated with the computer programs MCM and GWSCREEN. Radiological doses from potential atmospheric releases were calculated for public receptors off the INL Site and for workers at nearby INL facilities. Results were compared to regulatory dose limits. Maximum potential groundwater concentrations were estimated in the aquifer below the NSTR site and compared to drinking water standards or risk-based screening levels for resident tap water. Soil concentrations were calculated and compared to risk-based screening levels for workers and potential future residents. All impacts were estimated assuming 12 tests are conducted annually using all 11 material types for a period of 15 years. This document provides the resources to enable a subject matter expert in the field of environmental assessments to replicate the modeling and calculations. The methodology and parameters are presented in the text. All electronic files, including computer-code input, output, executable files, batch files, scripts, and spreadsheet files are contained in a zip file that can be accessed by selecting “Additional Information” (select Native File) in the INL Electronic Document Management System (EDMS). It is highly unlikely the test scenarios evaluated in this ECAR will adversely impact human health based on comparisons of calculated dose and concentration against regulatory standards and risk-based screening levels. Conservative estimates of dose to workers and the public from atmospheric transport of possible radionuclide releases are far below federal radiation protection standards. Conservative estimates of potential contaminant concentrations in groundwater are less than federal drinking water standards or screening levels. Predicted radionuclide concentrations in surface soils are below risk-based screening levels, except for Ge-68 (material Ga-68) for the worker. The Ge-68 soil concentration can be made less than the worker PRG, if the number of annual tests using Ga-68 is reduced from 12 to 6. However, the sum of ratios still exceeds one because of the high K-40 ratio. If the EF of the worker (number of days the worker is in the contaminated testing area) is reduced from 225 days/yr (default value for full time worker) to 112 days/yr, the Ge-68 ratio is less than one and the sum of ratios is less than one. Actual radiation doses and groundwater and surface-soil concentrations are likely to be much less than those calculated because of the conservative assumptions and parameters employed in the modeling. For example, atmospheric-transport calculations assume the entire inventory of each material type is readily released to the atmosphere and no plume deposition, depletion, or radioactive decay occurs during transport. The calculations also assume the same meteorological conditions (e.g., wind velocity, wind direction, stability class) that produce the maximum 95th percentile concentration (i.e., concentration representing the 95th percentile of a distribution of concentrations derived from 3 years of hourly meteorological data) at each receptor location are the same for all 12 tests during the year, and each receptor is assumed to be present during all 12 tests. The surface-soil assessment assumes the entire inventory of each test is deposited in the top 5 cm of soil. No atmospheric dispersal is assumed, and the radionuclides are subject only to leaching and radioactive decay. The groundwater-pathway modeling is conservative in that it is one-dimensional in the unsaturated zone (no lateral spreading/dilution) and assumes the entire inventory of contaminants infiltrates into the ground at the same location for every test. This is especially conservative for particulate radionuclides because they would have to dissolve or corrode first and some would be dispersed into the atmosphere. The groundwater receptor is also assumed to consume water directly from a hypothetical well positioned in the location of maximum concentration. In addition, conservative degradation rates were used, and volatilization was not considered for the nonradioactive chemical

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Assessment of Potential Dose and Environmental Impacts from Proposed Testing at the INL National Security Test Range

This assessment uses screening-level models to calculate potential environmental impacts from proposed tests at two locations at the Idaho National Laboratory (INL) National Security Test Range (NSTR) site. Proposed tests could be conducted using 11 different radioactive material types that include K 2 O, LaBr 3 , KBr, Cu, Zr, F, Ga, Ga 2 O 3 , NaNO 2 , Ga-68, and Tc-99m. The tests could potentially release radioactive material to the atmosphere and radionuclides and other contaminants to the soil, which could leach into the unsaturated zone and migrate to the aquifer. Atmospheric transport of radionuclides to potential human receptors and time-integrated air concentrations were calculated with a Gaussian plume model and three years of hourly meteorological data. Potential surface-soil impacts were calculated with the computer program mixing-cell model (MCM). Groundwater impacts were calculated with the computer programs MCM and GWSCREEN. Radiological doses from potential atmospheric releases were calculated for public receptors off the INL Site and for workers at nearby INL facilities. Results were compared to regulatory dose limits. Maximum potential groundwater concentrations were estimated in the aquifer below the NSTR site and compared to drinking water standards or risk-based screening levels for resident tap water. Soil concentrations were calculated and compared to risk-based screening levels for workers and potential future residents. All impacts were estimated based on the assumption that 12 tests are conducted annually using all 11 material types for 15 years. This document provides the resources to enable a subject matter expert in the field of environmental assessments to replicate the modeling and calculations. The methodology and parameters are presented in the text. All electronic files, including computer-code input, output, executable files, batch files, scripts, and spreadsheet files, are contained in a zip file that can be accessed by selecting “Additional Information” (select Native File) in the INL Electronic Document Management System (EDMS). It is highly unlikely the test scenarios evaluated in this ECAR will adversely impact human health based on comparisons of calculated dose and concentration against regulatory standards and risk-based screening levels. Conservative estimates of dose to workers and the public from atmospheric transport of possible radionuclide releases are far below federal radiation protection standards. Conservative estimates of potential contaminant concentrations in groundwater are less than federal drinking water standards or screening levels. Predicted radionuclide concentrations in surface soils are below risk-based screening levels, except for Ge-68 (material Ga-68) for the worker. The Ge-68 soil concentration can be made less than the worker PRG, if the number of annual tests using Ga-68 is reduced from 12 to 6. However, the sum of ratios still exceeds one because of the high K-40 ratio. If the EF of the worker (number of days the worker is in the contaminated testing area) is reduced from 225 days/yr (default value for full time worker) to 112 days/yr, the Ge-68 ratio is less than one and the sum of ratios is less than one. Actual radiation doses and groundwater and surface-soil concentrations are likely to be much less than those calculated because of the conservative assumptions and parameters employed in the modeling. For example, atmospheric-transport calculations assume the entire inventory of each material type is readily released to the atmosphere and no plume deposition, depletion, or radioactive decay occurs during transport. The calculations also assume the same meteorological conditions (e.g., wind velocity, wind direction, stability class) that produce the maximum 95th percentile concentration (i.e., concentration representing the 95th percentile of a distribution of concentrations derived from 3 years of hourly meteorological data) at each receptor location are the same for all 12 tests during the year, and each receptor is assumed to be present during all 12 tests. The surface-soil assessment assumes the entire inventory of each test is deposited in the top 5 cm of soil. No atmospheric dispersal is assumed, and the radionuclides are subject only to leaching and radioactive decay. The groundwater-pathway modeling is conservative in that it is one-dimensional in the unsaturated zone (no lateral spreading/dilution) and assumes the entire inventory of contaminants infiltrates into the ground at the same location for every test. This is especially conservative for particulate radionuclides because they would have to dissolve or corrode first and some would be dispersed into the atmosphere. The groundwater receptor is also assumed to consume water directly from a hypothetical well positioned in the location of maximum concentration. In addition, conservative degradation rates were used, and volatilization was not considered for the nonradradioactive chemicals modeled. And finally, the calculations assume all 12 tests will be performed at the same place at both locations, and all 11 radioactive material types will be used for each test. This is conservative because it is anticipated that no more than two material types will be used per test.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2014

On the estimation of statistical uncertainties on powder diffraction and small-angle scattering data from two-dimensional X-ray detectors

Optimal methods are explored for obtaining one-dimensional powder pattern intensities from two-dimensional planar detectors with good estimates of their standard deviations. Methods are described to estimate uncertainties when the same image is measured in multiple frames as well as from a single frame. The importance of considering the correlation of diffraction points during the integration and the resampling process of data analysis is shown. It is found that correlations between adjacent pixels in the image can lead to seriously overestimated uncertainties if such correlations are neglected in the integration process. Off-diagonal entries in the variance–covariance (VC) matrix are problematic as virtually all data processing and modeling programs cannot handle the full VC matrix. It is shown that the off-diagonal terms come mainly from the pixel-splitting algorithm used as the default integration algorithm in many popular two-dimensional integration programs, as well as from rebinning and resampling steps later in the processing. When the full VC matrix can be propagated during the data reduction, it is possible to get accurate refined parameters and their uncertainties at the cost of increasing computational complexity. However, as this is not normally possible, the best approximate methods for data processing in order to estimate uncertainties on refined parameters with the greatest accuracy from just the diagonal variance terms in the VC matrix is explored.

Yang, X.↗
DOE OSTI2021

SPiRaL: a multiresolution global tomography model of seismic wave speeds and radial anisotropy variations in the crust and mantle

SUMMARY SPiRaL is a joint global-scale model of wave speeds (P and S) and anisotropy (vertical transverse isotropy, VTI) variations in the crust and mantle. The model is comprised of >2.1 million nodes with five parameters at each node that capture velocity variations for P- and S-waves travelling at arbitrary directions in transversely isotropic media with a vertical symmetry axis (VTI). The crust (including ice, water, sediments and crystalline layers) is directly incorporated into the model. The default node spacing is approximately 2° in the lower mantle and 1° in the crust and upper mantle. The grid is refined with ∼0.25° minimum node spacing in highly sampled regions of the crust and upper mantle throughout North America and Eurasia. The data considered in the construction of SPiRaL includes millions of body wave traveltimes (crustal, regional and teleseismic phases with multiples) and surface wave (Rayleigh and Love) dispersion. A multiresolution inversion approach is employed to capture long-wavelength heterogeneities commonly depicted in global-scale tomography images as well as more localized details that are typically resolved in more focused regional-scale studies. Our previous work has demonstrated that such global-scale models with regional-scale detail can accurately predict both teleseismic and regional body wave traveltimes, which is necessary for more accurate location of small seismic events that may have limited signal at teleseismic distances. SPiRaL was constructed to predict traveltimes for event location and long-period waveform dispersion for seismic source inversion applications in regions without sufficiently tuned models. SPiRaL may also serve as a starting model for full-waveform inversion (FWI) with the goal of fitting waves with periods 10–50 s over multiple broad regions (thousands of kilometres) and potentially the globe. To gain insight to this possibility, we simulated waveforms for a small set of events using SPiRaL and independent waveform-based models for comparison. For the events tested, the performance of the traveltime-based SPiRaL model is shown to be generally on par with regional 3-D waveform-based models in three regions (western United States, Middle East, Korean Peninsula) suggesting SPiRaL may serve as a starting model for FWI over broad regions.

58 GEOSCIENCES↗
DOE OSTI2021

Measurement and modeling of proton-induced reactions on arsenic from 35 to 200 MeV

72 As is a promising positron emitter for diagnostic imaging that can be employed locally using a 72 Se generator. However, current reaction pathways to 72 Se have insufficient nuclear data for efficient production using regional 100–200 MeV high-intensity proton accelerators. In order to address this deficiency, stacked-target irradiations were performed at LBNL, LANL, and BNL to measure the production of the 72 Se/ 72 As positron emission tomography (PET) generator system via 75 As (p, x) between 35 and 200 MeV. This work provides the most well-characterized excitation function for 75 As ( p , 4 n ) 72 Se starting from threshold. Additional focus was given to report the first measurements of 75 As (p, x) 68 Ge and bolster an already robust production capability for the highly valuable 68 Ge/ 68 Ga PET generator. Thick target yield comparisons with prior established formation routes to both generators are made. In total, high-energy proton-induced cross sections are reported for 55 measured residual products from 75 As, nat Cu , and nat Ti targets, where the latter two materials were present as monitor foils. These results were compared with literature data as well as the default theoretical calculations of the nuclear model codes TALYS, COH, EMPIRE, and ALICE. Reaction modeling at these energies is typically unsatisfactory due to few prior published data and many interacting physics models. Therefore, a detailed assessment of the talys code was performed with simultaneous parameter adjustments applied according to a standardized procedure. Particular attention was paid to the formulation of the two-component exciton model in the transition between the compound and preequilibrium regions, with a linked investigation of level density models for nuclei off of stability and their impact on modeling predictive power. This paper merges experimental work and evaluation techniques for high-energy charged-particle isotope production in an extension to an earlier study of this kind.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Charging Hub Scenario Sheet Screenshot

The Excel-based CHECT tool estimates the LCOC ($/kWh) by charger type (Level 1, Level 2, and DC fast charging) for a given charging hub scenario. CHECT requires users to input certain charging hub scenario parameters, including the number of chargers, daily utilization, and charger replacement frequency by charger type. Additional inputs such as the charging schedule, local utility rates, capital/operational costs, and financial inputs can be customized by the user, or the tool can generate results using appropriate default values from literature for the charging hub scenario and service location(s). Using the above inputs, CHECT performs a robust techno-economic analysis to generate the LCOC by charger type, broken down by cost category (e.g., capital, operational, utility, taxes) for various combinations of charging hub types (multiunit dwelling or public) and ownership models (residential, utility, or private company). It also outputs the annual discounted cash flows and determines the most sensitive input variables. In addition, the tool allows users to easily compare the LCOC across various ownership models or across different states.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Light Output Fitting Software

Light output response of scintillators is crucial to the utilization of organic scintillators as effective tools in radiation detection and measurement. While the response is a continuous distribution, the light output corresponding to the maximum energy deposition is crucial in effectively understanding and simulating a detector. There are a variety of fits derived in literature that will vary for every detector material. The Light Output Response Fitter, or LORF Program is a python script designed to easily and quickly compute and plot fits for a variety of scintillator light output models. It includes a stopping power library constructed from SRIM including Organic Glass, EJ309, EJ301, Stilbene, EJ276, and their deuterated counterparts by default, with the ability for the user to add custom stopping power libraries. The user is also capable of importing the python package and utilizing its in-built functions as appropriate. Uses for this capability include plotting and computing a model with known parameters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Integrating Characteristic Arctic Vegetation in a Land Surface Model Improves Representation of Carbon Dynamics Across a Tundra Landscape: Modeling Archive

This modeling archive is in support of the Next-Generation Ecosystem Experiments in the Arctic (NGEE Arctic) publication "Integrating Characteristic Arctic Vegetation in a Land Surface Model Improves Representation of Carbon Dynamics Across a Tundra Landscape", by Murphy et al. (2025). This archive contains model input files and outputs from landscape-scale simulations conducted using ELM, the land model component of the Department of Energy’s Energy Exascale Earth System Model (E3SM), at the Council NGEE Arctic field site (Council Road mile marker 71) on Alaska’s Seward Peninsula. Input data and model output from two sets of ELM simulations are provided. The first set of simulations were conducted with the two default ELM Arctic plant functional types (PFTs; broadleaf deciduous boreal shrub and a C3 grass) and the second set of simulations were conducted with a set of nine Arctic-specific PFTs including nonvascular mosses and lichens, graminoids, forbs, evergreen dwarf shrubs, three height classes of deciduous shrubs (dwarf, low, and low to tall), and deciduous alder shrubs (Sulman et al., 2021). Parameter names and major parameter changes in the Arctic-specific PFT configuration are described in Sulman et al. (2021) and archived in the Sulman et al. (2021) dataset (see below). Simulations were spatially explicit, covering an approximately 6.4X3.3 km domain at the Council site with a spatial resolution of 100 m for a total of 2,112 simulated grid cells under each ELM PFT configuration. The modeling archive contains meteorological forcing (seven *.nc files and one *.txt file), a domain definition file (one *.nc files), land surface configuration files (two *.nc files), parameter files (two *.nc files), annual ELM output files spanning 1980-2014 (68 *.nc files), and a User’s Guide (*pdf file). Additional information on the provided files is in the “Modeling Archive Contents” section of the User’s Guide. Model outputs are aggregated to the column scale (i.e. PFT-specific outputs are not provided here).

Murphy, Bailey [ORNL] (ORCID:0000000203995221)↗
DOE OSTI2020

SNL-NJOY-2016

This is a wrapper around the LANL NJOY-2016 code that interfaces with extended code capabilities and minor modification of the LANL NJOY-2016 code that supports modeling radiation damage to materials. The NJOY Nuclear Data Processing System is a modular computer code designed to read evaluated data in ENDF format, transform the data in various ways, and output the results as libraries designed to be used in various applications. The wrapper provided here permits Sandia-specific control parameters to be used in the input data file. The modifications incorporated here enhance the ability of NJOY to address material damage response functions for many materials, e.g. to include the NRT and arc-dpa forms of the damage energy in addition to the default NJOY-2016 implementation of the sharp-threshold Kinchin-Pease threshold energy treatment. All of the modifications provided here are being made available to the GitHub-based NJOY-2016 code. As useful enhancements found here are incorporated into the baseline NJOY-2016 code, they will be eliminated from this version so as to maintain our compatibility with the baseline NJOY-2016 code. SAND2020-13060 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA00035

Griffin, Patrick↗
DOE OSTI2022

Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina

Abstract Structure‐based virtual high‐throughput screening involves docking chemical libraries to targets of interest. A parameter pertinent to the accuracy of the resulting pose is the root mean square deviation (RMSD) from a known crystallographic structure, i. e., the ‘docking power’. Here, using a popular algorithm, Autodock Vina, as a model program, we evaluate the effects of varying two common docking parameters: the box size (the size of docking search space) and the exhaustiveness of the global search (the number of independent runs starting from random ligand conformations) on the RMSD from the PDBbind v2017 refined dataset of experimental protein‐ligand complexes. Although it is clear that exhaustiveness is an important parameter, there is wide variation in the values used, with variation between 1 and >100. We, therefore, evaluated a combination of cubic boxes of different sizes and five exhaustiveness values (1, 8, 25, 50, 75, 100) within the range of those commonly adopted. The results show that the default exhaustiveness value of 8 performs well overall for most box sizes. In contrast, for all box sizes, but particularly for large boxes, an exhaustiveness value of 1 led to significantly higher median RMSD (mRMSD) values. The docking power was slightly improved with an exhaustiveness of 25, but the mRMSD changes little with values higher than 25. Therefore, although low exhaustiveness is computationally faster, the results are more likely to be far from reality, and, conversely, values >25 led to little improvement at the expense of computational resources. Overall, we recommend users to use at least the default exhaustiveness value of 8 for virtual screening calculations.

Agarwal, Rupesh↗
DOE OSTI2025

New H erwig7 underlying event tune: From RHIC to LHC energies

We present parameter sets corresponding to new underlying event tunes for the H erwig7.3 Monte Carlo event generator. The existing H erwig tunes are in good agreement with LHC data, however, they are not typically designed for center-of-mass energies below $\sqrt{𝑠}$ = 300 GeV. The tunes presented in this study can describe midrapidity data collected at the nominal RHIC energy of $\sqrt{𝑠}$ = 200 GeV as well as higher center-of-mass energies utilized by experiments at the LHC and Tevatron. The base “New Haven” tune is developed by fitting minimum-bias simulations of proton-proton ($𝑝⁢𝑝$) collisions to midrapidity identified hadron and jet data from the STAR experiment. The “Nashville” tune includes a separate set of parameters developed by tuning to Tevatron proton-antiproton ($𝑝\bar{⁢𝑝}$) data at $\sqrt{𝑠}$ = 300, 900 and 1960 GeV from CDF, and LHC $𝑝⁢𝑝$ measurements from CMS at $\sqrt{𝑠}$ =7 TeV, in addition to the STAR measurements. Both new tunes demonstrate significant improvements over the recommended default tune currently included in the latest version of H erwig for minimum bias production. As such, we advocate using these tunes for future simulation studies at midrapidity by experimental collaborations at RHIC (STAR and sPHENIX) and the LHC (ALICE, ATLAS, and CMS).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

New photon science and extreme field physics: volumetric interaction of ultra-intense laser pulses with over-dense targets

The constantly improving capabilities of ultra-high power lasers are enabling interactions of matter with ever extremer fields. As both the on target intensity and the laser contrast are increasing, new physics regimes are becoming accessible and new effects materialize, which in turn enable a host of applications. A first example is the realization of interactions in the transparent-overdense regime (TOR), which is reached by interacting a highly relativistic (a{sub 0} > 10), ultra high contrast laser pulse with a solid density, nanometer target. Here, a still overdense target is turned transparent to the laser by the relativistic mass increase of the electrons, increasing the skin depth beyond the target thickness and thus enabling volumetric interaction of the laser with the entire target instead of only a small interaction region at the critical density surface. This increases the energy coupling, enabling a range of effects, including relativistic optics and pulse shaping, mono-energetic electron acceleration, highly efficient ion acceleration in the break-out afterburner regime, the generation of relativistic and forward directed surface harmonics. In this talk we will show the theoretical framework for this regime, explored by multi-D, high resolution and high density PIC simulations as well as analytic theory and present measurements and experimental demonstrations of direct relativistic optics, relativistic HHG, electron acceleration, and BOA ion acceleration in the transparent overdense regime. These effects can in turn be used in a host of applications including laser pulse shaping, ICF diagnostics, coherent x-ray sources, and ion sources for fast ignition (IFI), homeland security applications and medical therapy. This host of applications already makes transparent-overdense regime one of general interest, a situation reinforced by the fact that the TOR target undergoes an extremely wide HEDP parameter space during interaction ranging from WDM conditions (e.g . brown dwarfs) early in the interaction to extremely high energy densities of {approx}10{sup 11} J/cm{sup 3} at peak, dropping back to the underdense but extremely hot parameter range of gamma-ray bursts. Furthermore, whereas today this regime can only be accessed on very few dedicated facilities, employing special targets and pulse cleaning technology, the next generation of laser facilities like RAL-10PW, ELI, or Gekko-Exa will operate in this regime by default, turning its understanding in a necessity rather than a curiosity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

VeraShift I/O Optimization for Ex-core Calculations with VERA

The initial release of Shift in the Virtual Environment for Reactor Applications (VERA) provided users with the ability to perform ex-core calculations. After this release, a task was undertaken to optimize input parameters and output of desired quantities for ex-core calculations. As requested by analysts, this report presents the detailed input and output changes made to VERA to enhance usability. Specifically, some of the major optimizations added were detector and bioshield setup using the VERA common input, updated Shift input defaults, consolidated output, and output of pin importance's. Close interaction between developers, analysts, and users enabled these useful optimization updates, which will be included in the release of VERA 4.1, and some are included in VERA 4.0.1. Under these auspices, this work will continue under the VERA Users Group (VUG).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Understanding cloud droplet spectral dispersion effect using empirical and semi-analytical parameterizations in NCAR CAM5.3

Five parameterizations of cloud droplet spectral shape are implemented in a global climate model to investigate the dispersion effect and aerosol indirect effect (AIE). We design a series of experiments by modifying the microphysical cloud scheme of NCAR CAM5.3 (Community Atmospheric Model Version 5.3). We employ four empirical (Martin94, RLiu03, PengL03, Liu08) and one semi-analytical (LiuLi15) expressions for cloud droplet spectral shape parameters. Analysis focuses on the instantaneous differences in the simulated cloud microphysical properties and the comparison between model output and satellite data. The results show that RLiu03, PengL03 and LiuLi15 produce wider droplet spectrum and faster autoconversion rate, but Liu08 has a narrower droplet spectrum and slower autoconversion rate than the default parameterization (Martin94) in CAM5.3. Global dispersion effects caused by the five parameterizations modify the aerosol indirect effect by -10% (counteract) to 13% (strengthen). The simulated AIEs and dispersion effects exhibit noticeably spatial inhomogeneity. In the sensitive regions of AIE (Southeast Asia, North Pacific and west coast of South America), we decompose the response of shortwave cloud forcing to the change in droplet number for analysis. The varying dispersion effects can be explained by different responses of cloud properties in different spectral parameterizations.

54 ENVIRONMENTAL SCIENCES↗